REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1mhy_1_G DATA FIRST_RESID 2 DATA SEQUENCE AKREPIHDNS IRTEWEAKIA KLTSVDQATK FIQDFRLAYT SPFRKSYDID DATA SEQUENCE VDYQYIERKI EEKLSVLKTE KLPVADLITK ATTGEDAAAV EATWIAKIKA DATA SEQUENCE AKSKYEAEAI HIEFRQLYKP PVLPVNVFLR TDAALGTVLM EIRNTDYYGT DATA SEQUENCE PLEGLRKERG VKVLHLQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 K N 1.111 121.514 120.400 0.006 0.000 2.579 3 K HA 0.188 nan 4.320 nan 0.000 0.250 3 K C -0.577 176.023 176.600 0.001 0.000 0.952 3 K CA 0.254 56.542 56.287 0.002 0.000 0.857 3 K CB 0.750 33.251 32.500 0.001 0.000 1.123 3 K HN 0.064 8.320 8.250 0.009 0.000 0.433 4 R N 3.137 123.635 120.500 -0.005 0.000 2.539 4 R HA 0.123 nan 4.340 nan 0.000 0.275 4 R C -0.103 176.188 176.300 -0.016 0.000 1.077 4 R CA -0.187 55.907 56.100 -0.010 0.000 1.097 4 R CB 0.695 30.984 30.300 -0.018 0.000 1.018 4 R HN 0.285 8.551 8.270 -0.007 0.000 0.483 5 E N 2.679 122.868 120.200 -0.018 0.000 2.359 5 E HA 0.264 nan 4.350 nan 0.000 0.255 5 E C -1.769 174.805 176.600 -0.044 0.000 1.191 5 E CA -1.701 54.685 56.400 -0.023 0.000 0.952 5 E CB 0.250 29.941 29.700 -0.015 0.000 1.152 5 E HN 0.040 8.392 8.360 -0.014 0.000 0.496 6 P HA -0.012 nan 4.420 nan 0.000 0.268 6 P C -1.053 176.171 177.300 -0.127 0.000 1.208 6 P CA 0.173 63.230 63.100 -0.071 0.000 0.777 6 P CB 0.395 32.067 31.700 -0.046 0.000 0.875 7 I N 0.702 121.145 120.570 -0.211 0.000 2.113 7 I HA -0.330 nan 4.170 nan 0.000 0.238 7 I C 0.323 176.185 176.117 -0.425 0.000 1.070 7 I CA 2.376 63.448 61.300 -0.380 0.000 1.332 7 I CB 0.114 37.719 38.000 -0.658 0.000 1.044 7 I HN -0.000 8.099 8.210 -0.185 0.000 0.402 8 H N -2.771 116.223 119.070 -0.127 0.000 2.525 8 H HA 0.042 nan 4.556 nan 0.000 0.275 8 H C -0.629 174.555 175.328 -0.241 0.000 0.984 8 H CA 0.744 56.672 56.048 -0.199 0.000 1.264 8 H CB 0.840 30.514 29.762 -0.146 0.000 1.432 8 H HN -0.279 7.804 8.280 -0.327 0.000 0.549 9 D N -1.167 119.193 120.400 -0.065 0.000 2.575 9 D HA 0.135 nan 4.640 nan 0.000 0.250 9 D C -1.913 174.355 176.300 -0.054 0.000 1.279 9 D CA -0.691 53.267 54.000 -0.070 0.000 0.925 9 D CB 0.839 41.623 40.800 -0.027 0.000 1.261 9 D HN -0.168 8.169 8.370 -0.057 0.000 0.567 10 N N 2.195 120.866 118.700 -0.049 0.000 2.934 10 N HA 0.272 nan 4.740 nan 0.000 0.253 10 N C 0.216 175.735 175.510 0.014 0.000 1.466 10 N CA -1.201 51.837 53.050 -0.019 0.000 0.858 10 N CB 1.704 40.173 38.487 -0.029 0.000 1.459 10 N HN -0.274 8.071 8.380 -0.058 0.000 0.532 11 S N -1.109 114.608 115.700 0.028 0.000 2.453 11 S HA -0.158 nan 4.470 nan 0.000 0.231 11 S C 1.817 176.472 174.600 0.092 0.000 1.005 11 S CA 2.499 60.729 58.200 0.049 0.000 0.949 11 S CB 0.204 63.427 63.200 0.039 0.000 0.774 11 S HN 0.313 9.150 8.310 0.020 -0.515 0.510 12 I N 3.732 124.367 120.570 0.109 0.000 2.233 12 I HA -0.433 nan 4.170 nan 0.000 0.243 12 I C 1.677 177.967 176.117 0.288 0.000 1.093 12 I CA 3.489 64.910 61.300 0.203 0.000 1.380 12 I CB -0.282 37.813 38.000 0.157 0.000 1.067 12 I HN -0.748 7.586 8.210 0.072 -0.080 0.413 13 R N -1.014 119.589 120.500 0.171 0.000 2.081 13 R HA -0.367 nan 4.340 nan 0.000 0.235 13 R C 2.631 179.071 176.300 0.234 0.000 1.131 13 R CA 4.386 60.607 56.100 0.201 0.000 0.960 13 R CB -0.262 30.059 30.300 0.036 0.000 0.856 13 R HN 0.200 8.907 8.270 0.093 -0.381 0.436 14 T N 1.844 116.487 114.554 0.149 0.000 2.746 14 T HA -0.273 nan 4.350 nan 0.000 0.267 14 T C 1.621 176.395 174.700 0.123 0.000 1.039 14 T CA 4.900 67.071 62.100 0.119 0.000 1.142 14 T CB -0.815 68.095 68.868 0.069 0.000 0.866 14 T HN -0.144 8.161 8.240 0.107 0.000 0.444 15 E N 1.544 121.821 120.200 0.128 0.000 2.077 15 E HA -0.340 nan 4.350 nan 0.000 0.193 15 E C 1.895 178.519 176.600 0.040 0.000 0.989 15 E CA 3.176 59.607 56.400 0.051 0.000 0.800 15 E CB -0.157 29.551 29.700 0.013 0.000 0.746 15 E HN -0.304 8.038 8.360 0.146 0.106 0.452 16 W N -1.349 120.001 121.300 0.083 0.000 2.388 16 W HA -0.298 nan 4.660 nan 0.000 0.294 16 W C 2.456 179.016 176.519 0.068 0.000 1.212 16 W CA 3.995 61.404 57.345 0.106 0.000 1.271 16 W CB 0.007 29.539 29.460 0.120 0.000 1.126 16 W HN -0.174 8.296 8.180 0.485 0.000 0.535 17 E N -1.280 119.080 120.200 0.268 0.000 2.153 17 E HA -0.454 nan 4.350 nan 0.000 0.194 17 E C 2.458 179.096 176.600 0.065 0.000 0.988 17 E CA 3.039 59.525 56.400 0.143 0.000 0.811 17 E CB -0.453 29.330 29.700 0.138 0.000 0.746 17 E HN -0.185 8.352 8.360 0.294 0.000 0.466 18 A N -0.912 121.939 122.820 0.052 0.000 1.930 18 A HA -0.222 nan 4.320 nan 0.000 0.217 18 A C 1.813 179.381 177.584 -0.026 0.000 1.175 18 A CA 2.953 54.992 52.037 0.003 0.000 0.627 18 A CB -0.641 18.355 19.000 -0.007 0.000 0.815 18 A HN -0.449 7.637 8.150 0.075 0.109 0.443 19 K N -1.332 119.052 120.400 -0.026 0.000 2.057 19 K HA -0.282 nan 4.320 nan 0.000 0.206 19 K C 2.953 179.477 176.600 -0.127 0.000 1.050 19 K CA 2.843 59.104 56.287 -0.043 0.000 0.935 19 K CB -0.074 32.425 32.500 -0.000 0.000 0.715 19 K HN -0.752 7.403 8.250 -0.009 0.090 0.439 20 I N -0.107 120.395 120.570 -0.113 0.000 2.286 20 I HA -0.427 nan 4.170 nan 0.000 0.248 20 I C 1.801 177.797 176.117 -0.201 0.000 1.115 20 I CA 3.334 64.479 61.300 -0.257 0.000 1.392 20 I CB -0.331 37.591 38.000 -0.129 0.000 1.065 20 I HN 0.066 8.287 8.210 0.018 0.000 0.418 21 A N -1.238 121.515 122.820 -0.112 0.000 2.019 21 A HA -0.264 nan 4.320 nan 0.000 0.219 21 A C 1.108 178.636 177.584 -0.094 0.000 1.164 21 A CA 2.796 54.781 52.037 -0.086 0.000 0.644 21 A CB -0.828 18.142 19.000 -0.050 0.000 0.805 21 A HN -0.200 7.892 8.150 -0.076 0.013 0.449 22 K N -3.914 116.420 120.400 -0.109 0.000 2.432 22 K HA -0.145 nan 4.320 nan 0.000 0.196 22 K C -0.283 176.249 176.600 -0.114 0.000 1.038 22 K CA 0.104 56.335 56.287 -0.093 0.000 0.986 22 K CB -0.046 32.408 32.500 -0.076 0.000 0.782 22 K HN -0.718 7.311 8.250 -0.120 0.149 0.485 23 L N 0.298 121.415 121.223 -0.176 0.000 2.418 23 L HA -0.113 nan 4.340 nan 0.000 0.274 23 L C -0.246 176.560 176.870 -0.107 0.000 1.135 23 L CA 0.681 55.416 54.840 -0.175 0.000 0.870 23 L CB 0.041 41.932 42.059 -0.280 0.000 1.154 23 L HN -0.555 7.379 8.230 -0.210 0.170 0.462 24 T N -2.654 111.857 114.554 -0.071 0.000 3.010 24 T HA 0.149 nan 4.350 nan 0.000 0.257 24 T C -0.563 174.115 174.700 -0.036 0.000 1.020 24 T CA -0.298 61.773 62.100 -0.049 0.000 0.938 24 T CB 0.529 69.376 68.868 -0.035 0.000 1.049 24 T HN 0.295 8.496 8.240 -0.064 0.000 0.522 25 S N -0.064 115.616 115.700 -0.033 0.000 2.595 25 S HA 0.261 nan 4.470 nan 0.000 0.281 25 S C 0.586 175.176 174.600 -0.017 0.000 1.117 25 S CA -0.906 57.283 58.200 -0.019 0.000 0.873 25 S CB 2.892 66.088 63.200 -0.006 0.000 1.108 25 S HN -0.572 7.714 8.310 -0.040 0.000 0.477 26 V N 2.357 122.266 119.914 -0.009 0.000 2.407 26 V HA -0.328 nan 4.120 nan 0.000 0.248 26 V C 1.386 177.485 176.094 0.009 0.000 1.055 26 V CA 3.846 66.143 62.300 -0.004 0.000 1.049 26 V CB -0.269 31.554 31.823 0.001 0.000 0.662 26 V HN 0.670 8.855 8.190 -0.008 0.000 0.455 27 D N -2.648 117.761 120.400 0.015 0.000 2.234 27 D HA -0.295 nan 4.640 nan 0.000 0.205 27 D C 1.879 178.202 176.300 0.039 0.000 0.962 27 D CA 3.306 57.322 54.000 0.026 0.000 0.855 27 D CB -0.128 40.688 40.800 0.027 0.000 0.951 27 D HN -0.143 8.234 8.370 0.012 0.000 0.500 28 Q N 0.655 120.476 119.800 0.035 0.000 2.083 28 Q HA -0.234 nan 4.340 nan 0.000 0.198 28 Q C 2.051 178.102 176.000 0.085 0.000 0.969 28 Q CA 2.956 58.792 55.803 0.056 0.000 0.838 28 Q CB 0.194 28.949 28.738 0.028 0.000 0.900 28 Q HN -0.593 7.689 8.270 0.020 0.000 0.436 29 A N -1.703 121.136 122.820 0.032 0.000 1.969 29 A HA -0.221 nan 4.320 nan 0.000 0.218 29 A C 2.047 179.686 177.584 0.093 0.000 1.169 29 A CA 3.189 55.242 52.037 0.027 0.000 0.635 29 A CB -0.715 18.256 19.000 -0.050 0.000 0.810 29 A HN 0.123 8.276 8.150 0.005 0.000 0.445 30 T N 1.673 116.262 114.554 0.059 0.000 2.777 30 T HA -0.314 nan 4.350 nan 0.000 0.266 30 T C 2.221 176.961 174.700 0.066 0.000 1.040 30 T CA 5.065 67.189 62.100 0.041 0.000 1.141 30 T CB -0.551 68.326 68.868 0.015 0.000 0.868 30 T HN -0.126 8.138 8.240 0.041 0.000 0.444 31 K N 1.888 122.342 120.400 0.090 0.000 2.057 31 K HA -0.300 nan 4.320 nan 0.000 0.207 31 K C 1.987 178.675 176.600 0.146 0.000 1.049 31 K CA 3.379 59.720 56.287 0.090 0.000 0.931 31 K CB -0.276 32.276 32.500 0.088 0.000 0.714 31 K HN -0.490 7.811 8.250 0.087 0.000 0.440 32 F N 1.179 121.161 119.950 0.054 0.000 2.075 32 F HA -0.356 nan 4.527 nan 0.000 0.297 32 F C 1.673 177.559 175.800 0.144 0.000 1.113 32 F CA 3.851 61.916 58.000 0.108 0.000 1.218 32 F CB 0.344 39.398 39.000 0.089 0.000 0.984 32 F HN -0.144 8.341 8.300 0.321 0.008 0.472 33 I N -1.400 119.377 120.570 0.344 0.000 2.315 33 I HA -0.632 nan 4.170 nan 0.000 0.248 33 I C 1.453 177.648 176.117 0.130 0.000 1.117 33 I CA 3.587 65.021 61.300 0.224 0.000 1.404 33 I CB -0.110 37.956 38.000 0.109 0.000 1.071 33 I HN 0.168 8.569 8.210 0.318 0.000 0.419 34 Q N -0.161 119.669 119.800 0.049 0.000 2.046 34 Q HA -0.424 nan 4.340 nan 0.000 0.200 34 Q C 2.394 178.382 176.000 -0.021 0.000 0.975 34 Q CA 3.855 59.642 55.803 -0.028 0.000 0.836 34 Q CB -0.212 28.480 28.738 -0.076 0.000 0.896 34 Q HN -0.067 8.238 8.270 0.059 0.000 0.428 35 D N 0.325 120.717 120.400 -0.013 0.000 2.123 35 D HA -0.276 nan 4.640 nan 0.000 0.196 35 D C 2.210 178.457 176.300 -0.090 0.000 0.992 35 D CA 3.368 57.330 54.000 -0.064 0.000 0.833 35 D CB -0.453 40.304 40.800 -0.072 0.000 0.954 35 D HN -0.063 8.314 8.370 0.011 0.000 0.455 36 F N 0.928 120.802 119.950 -0.126 0.000 2.095 36 F HA -0.415 nan 4.527 nan 0.000 0.298 36 F C 1.391 177.160 175.800 -0.052 0.000 1.104 36 F CA 3.832 61.808 58.000 -0.040 0.000 1.232 36 F CB 0.304 39.297 39.000 -0.013 0.000 0.987 36 F HN -0.065 8.315 8.300 0.134 0.000 0.475 37 R N -1.617 118.947 120.500 0.106 0.000 2.115 37 R HA -0.343 nan 4.340 nan 0.000 0.230 37 R C 2.796 179.002 176.300 -0.157 0.000 1.111 37 R CA 3.449 59.550 56.100 0.001 0.000 0.976 37 R CB -0.130 30.194 30.300 0.040 0.000 0.870 37 R HN -0.009 8.368 8.270 0.178 0.000 0.445 38 L N -1.305 119.817 121.223 -0.168 0.000 2.109 38 L HA -0.265 nan 4.340 nan 0.000 0.207 38 L C 1.737 178.419 176.870 -0.313 0.000 1.086 38 L CA 2.749 57.480 54.840 -0.182 0.000 0.760 38 L CB -0.217 41.763 42.059 -0.132 0.000 0.910 38 L HN 0.040 8.194 8.230 -0.127 0.000 0.437 39 A N -1.346 121.173 122.820 -0.502 0.000 1.930 39 A HA -0.165 nan 4.320 nan 0.000 0.215 39 A C 1.292 178.227 177.584 -1.081 0.000 1.176 39 A CA 3.018 54.555 52.037 -0.832 0.000 0.632 39 A CB 0.127 18.425 19.000 -1.171 0.000 0.819 39 A HN 0.184 8.062 8.150 -0.454 0.000 0.445 40 Y N -8.052 111.873 120.300 -0.625 0.000 2.453 40 Y HA 0.204 nan 4.550 nan 0.000 0.247 40 Y C -0.632 174.703 175.900 -0.942 0.000 1.124 40 Y CA -0.656 56.959 58.100 -0.809 0.000 1.243 40 Y CB 1.192 39.000 38.460 -1.087 0.000 1.213 40 Y HN -0.166 7.647 8.280 -0.779 0.000 0.523 41 T N -4.377 109.844 114.554 -0.555 0.000 2.932 41 T HA 0.286 nan 4.350 nan 0.000 0.289 41 T C -1.026 173.488 174.700 -0.309 0.000 1.039 41 T CA -2.340 59.457 62.100 -0.505 0.000 1.024 41 T CB 2.422 71.183 68.868 -0.178 0.000 1.090 41 T HN -0.668 7.315 8.240 -0.428 0.000 0.496 42 S N -0.153 115.416 115.700 -0.218 0.000 3.832 42 S HA -0.190 nan 4.470 nan 0.000 0.719 42 S C -0.767 173.716 174.600 -0.194 0.000 1.382 42 S CA -0.086 58.047 58.200 -0.112 0.000 1.406 42 S CB -1.228 61.977 63.200 0.009 0.000 0.425 42 S HN 0.081 8.254 8.310 -0.228 0.000 0.834 43 P HA -0.046 nan 4.420 nan 0.000 0.230 43 P C -0.626 176.360 177.300 -0.523 0.000 1.158 43 P CA 2.338 65.218 63.100 -0.367 0.000 0.769 43 P CB 0.221 31.560 31.700 -0.602 0.000 0.807 44 F N -3.119 116.829 119.950 -0.004 0.000 2.639 44 F HA 0.183 nan 4.527 nan 0.000 0.300 44 F C -0.017 175.730 175.800 -0.088 0.000 1.109 44 F CA -1.300 56.692 58.000 -0.014 0.000 1.335 44 F CB 0.122 39.124 39.000 0.003 0.000 1.014 44 F HN -0.556 7.576 8.300 -0.175 0.063 0.537 45 R N -0.157 120.275 120.500 -0.113 0.000 2.784 45 R HA -0.100 nan 4.340 nan 0.000 0.266 45 R C -0.300 175.882 176.300 -0.197 0.000 1.044 45 R CA 0.094 56.040 56.100 -0.257 0.000 1.151 45 R CB 0.483 30.468 30.300 -0.525 0.000 1.037 45 R HN -0.540 7.534 8.270 -0.196 0.078 0.478 46 K N -0.642 119.602 120.400 -0.260 0.000 2.305 46 K HA -0.060 nan 4.320 nan 0.000 0.199 46 K C -0.008 176.489 176.600 -0.171 0.000 1.047 46 K CA 1.510 57.683 56.287 -0.191 0.000 0.976 46 K CB 0.481 32.842 32.500 -0.232 0.000 0.765 46 K HN 0.141 8.086 8.250 -0.351 0.095 0.474 47 S N -1.791 113.751 115.700 -0.264 0.000 2.543 47 S HA 0.142 nan 4.470 nan 0.000 0.271 47 S C -1.128 173.392 174.600 -0.133 0.000 1.148 47 S CA -0.272 57.869 58.200 -0.098 0.000 0.914 47 S CB 1.462 64.654 63.200 -0.014 0.000 1.096 47 S HN -0.153 7.910 8.310 -0.411 0.000 0.471 48 Y N 4.282 124.586 120.300 0.007 0.000 2.493 48 Y HA 0.113 nan 4.550 nan 0.000 0.275 48 Y C 0.840 176.763 175.900 0.039 0.000 1.183 48 Y CA 0.568 58.672 58.100 0.006 0.000 1.258 48 Y CB 0.123 38.577 38.460 -0.010 0.000 1.108 48 Y HN 0.526 8.961 8.280 0.257 0.000 0.521 49 D N 1.461 121.958 120.400 0.161 0.000 2.123 49 D HA -0.296 nan 4.640 nan 0.000 0.196 49 D C 0.383 176.725 176.300 0.071 0.000 0.992 49 D CA 3.706 57.780 54.000 0.123 0.000 0.833 49 D CB -0.053 40.828 40.800 0.135 0.000 0.954 49 D HN -0.112 8.287 8.370 0.166 0.070 0.455 50 I N -8.806 111.760 120.570 -0.007 0.000 3.637 50 I HA 0.388 nan 4.170 nan 0.000 0.342 50 I C -0.226 175.920 176.117 0.048 0.000 1.545 50 I CA -2.003 59.262 61.300 -0.058 0.000 1.126 50 I CB -0.166 37.672 38.000 -0.270 0.000 1.375 50 I HN -0.717 7.479 8.210 -0.023 0.000 0.467 51 D N 2.894 123.373 120.400 0.130 0.000 2.133 51 D HA -0.336 nan 4.640 nan 0.000 0.195 51 D C 1.193 177.637 176.300 0.240 0.000 0.997 51 D CA 3.606 57.767 54.000 0.268 0.000 0.840 51 D CB 0.231 41.197 40.800 0.276 0.000 0.947 51 D HN -0.293 8.073 8.370 0.120 0.076 0.452 52 V N -10.127 109.847 119.914 0.100 0.000 3.461 52 V HA 0.130 nan 4.120 nan 0.000 0.267 52 V C 0.703 176.772 176.094 -0.041 0.000 1.186 52 V CA 1.041 63.350 62.300 0.016 0.000 1.154 52 V CB -0.566 31.254 31.823 -0.006 0.000 0.802 52 V HN -0.107 8.135 8.190 0.087 0.000 0.474 53 D N 0.897 121.284 120.400 -0.021 0.000 2.479 53 D HA 0.298 nan 4.640 nan 0.000 0.216 53 D C 1.291 177.566 176.300 -0.041 0.000 1.110 53 D CA 1.574 55.551 54.000 -0.038 0.000 0.841 53 D CB 1.921 42.707 40.800 -0.024 0.000 1.040 53 D HN -0.072 8.148 8.370 0.025 0.165 0.505 54 Y N -0.174 120.090 120.300 -0.060 0.000 2.256 54 Y HA -0.473 nan 4.550 nan 0.000 0.288 54 Y C 1.003 176.955 175.900 0.086 0.000 1.155 54 Y CA 3.470 61.570 58.100 0.001 0.000 1.203 54 Y CB -1.211 37.192 38.460 -0.096 0.000 0.980 54 Y HN -0.004 8.342 8.280 0.110 0.000 0.530 55 Q N -1.006 118.372 119.800 -0.703 0.000 2.167 55 Q HA -0.421 nan 4.340 nan 0.000 0.202 55 Q C 2.132 178.037 176.000 -0.159 0.000 0.970 55 Q CA 2.786 58.320 55.803 -0.449 0.000 0.855 55 Q CB -0.503 27.930 28.738 -0.509 0.000 0.911 55 Q HN 0.208 7.888 8.270 -0.954 0.018 0.438 56 Y N 1.178 121.361 120.300 -0.195 0.000 2.243 56 Y HA -0.289 nan 4.550 nan 0.000 0.293 56 Y C 1.481 177.302 175.900 -0.132 0.000 1.124 56 Y CA 3.182 61.208 58.100 -0.123 0.000 1.159 56 Y CB 0.267 38.678 38.460 -0.081 0.000 1.008 56 Y HN -0.753 7.525 8.280 -0.002 0.000 0.527 57 I N -0.794 119.732 120.570 -0.072 0.000 2.226 57 I HA -0.673 nan 4.170 nan 0.000 0.245 57 I C 1.481 177.317 176.117 -0.469 0.000 1.100 57 I CA 4.348 65.498 61.300 -0.250 0.000 1.374 57 I CB -0.167 37.644 38.000 -0.315 0.000 1.057 57 I HN -0.040 8.203 8.210 0.055 0.000 0.413 58 E N -0.227 119.737 120.200 -0.393 0.000 2.085 58 E HA -0.477 nan 4.350 nan 0.000 0.194 58 E C 1.887 178.321 176.600 -0.276 0.000 0.994 58 E CA 3.642 59.834 56.400 -0.346 0.000 0.801 58 E CB -0.314 29.391 29.700 0.009 0.000 0.743 58 E HN 0.197 8.332 8.360 -0.193 0.109 0.453 59 R N -0.900 119.433 120.500 -0.278 0.000 2.091 59 R HA -0.330 nan 4.340 nan 0.000 0.238 59 R C 2.396 178.513 176.300 -0.306 0.000 1.136 59 R CA 3.276 59.212 56.100 -0.274 0.000 0.959 59 R CB -0.239 29.872 30.300 -0.315 0.000 0.856 59 R HN -0.518 7.589 8.270 -0.273 0.000 0.437 60 K N -1.530 118.629 120.400 -0.401 0.000 2.097 60 K HA -0.231 nan 4.320 nan 0.000 0.205 60 K C 2.672 179.142 176.600 -0.216 0.000 1.050 60 K CA 2.345 58.445 56.287 -0.312 0.000 0.938 60 K CB -0.614 31.700 32.500 -0.311 0.000 0.718 60 K HN -0.544 7.319 8.250 -0.503 0.085 0.442 61 I N -0.039 120.394 120.570 -0.228 0.000 2.202 61 I HA -0.544 nan 4.170 nan 0.000 0.242 61 I C 1.703 177.737 176.117 -0.139 0.000 1.091 61 I CA 4.266 65.466 61.300 -0.166 0.000 1.368 61 I CB -0.477 37.439 38.000 -0.140 0.000 1.058 61 I HN 0.074 8.106 8.210 -0.298 0.000 0.410 62 E N -0.267 119.844 120.200 -0.150 0.000 2.070 62 E HA -0.468 nan 4.350 nan 0.000 0.197 62 E C 2.627 179.158 176.600 -0.114 0.000 1.004 62 E CA 3.780 60.105 56.400 -0.125 0.000 0.805 62 E CB -0.515 29.105 29.700 -0.133 0.000 0.744 62 E HN 0.071 8.321 8.360 -0.183 0.000 0.451 63 E N -1.027 119.096 120.200 -0.128 0.000 2.077 63 E HA -0.342 nan 4.350 nan 0.000 0.193 63 E C 2.380 178.923 176.600 -0.095 0.000 0.989 63 E CA 2.845 59.180 56.400 -0.108 0.000 0.800 63 E CB -0.176 29.454 29.700 -0.118 0.000 0.746 63 E HN -0.329 7.938 8.360 -0.154 0.000 0.452 64 K N -0.028 120.307 120.400 -0.109 0.000 2.026 64 K HA -0.232 nan 4.320 nan 0.000 0.208 64 K C 2.257 178.804 176.600 -0.089 0.000 1.048 64 K CA 2.354 58.578 56.287 -0.105 0.000 0.929 64 K CB -0.392 32.024 32.500 -0.139 0.000 0.713 64 K HN -0.585 7.515 8.250 -0.126 0.074 0.439 65 L N -1.281 119.890 121.223 -0.087 0.000 2.046 65 L HA -0.304 nan 4.340 nan 0.000 0.208 65 L C 1.892 178.729 176.870 -0.055 0.000 1.077 65 L CA 3.026 57.826 54.840 -0.065 0.000 0.747 65 L CB -0.602 41.423 42.059 -0.056 0.000 0.896 65 L HN 0.112 8.284 8.230 -0.098 0.000 0.432 66 S N -0.822 114.842 115.700 -0.060 0.000 2.359 66 S HA -0.340 nan 4.470 nan 0.000 0.224 66 S C 2.227 176.802 174.600 -0.042 0.000 1.035 66 S CA 4.023 62.193 58.200 -0.050 0.000 1.018 66 S CB -0.236 62.931 63.200 -0.056 0.000 0.876 66 S HN -0.094 8.174 8.310 -0.071 0.000 0.448 67 V N 2.081 121.966 119.914 -0.048 0.000 2.343 67 V HA -0.386 nan 4.120 nan 0.000 0.247 67 V C 1.789 177.862 176.094 -0.036 0.000 1.051 67 V CA 4.384 66.660 62.300 -0.040 0.000 1.036 67 V CB -0.587 31.209 31.823 -0.045 0.000 0.654 67 V HN -0.344 7.812 8.190 -0.057 0.000 0.451 68 L N -1.893 119.305 121.223 -0.041 0.000 2.083 68 L HA -0.525 nan 4.340 nan 0.000 0.209 68 L C 2.059 178.914 176.870 -0.024 0.000 1.083 68 L CA 3.440 58.260 54.840 -0.035 0.000 0.752 68 L CB -0.671 41.363 42.059 -0.041 0.000 0.899 68 L HN 0.068 8.269 8.230 -0.050 0.000 0.433 69 K N -1.174 119.212 120.400 -0.024 0.000 2.026 69 K HA -0.392 nan 4.320 nan 0.000 0.208 69 K C 2.439 179.032 176.600 -0.011 0.000 1.048 69 K CA 4.024 60.303 56.287 -0.014 0.000 0.929 69 K CB -0.124 32.367 32.500 -0.014 0.000 0.713 69 K HN 0.229 8.372 8.250 -0.030 0.088 0.439 70 T N -4.607 109.938 114.554 -0.015 0.000 2.995 70 T HA -0.063 nan 4.350 nan 0.000 0.269 70 T C 1.797 176.490 174.700 -0.011 0.000 1.091 70 T CA 2.852 64.945 62.100 -0.012 0.000 1.128 70 T CB -0.873 67.987 68.868 -0.014 0.000 0.891 70 T HN -0.336 7.893 8.240 -0.020 0.000 0.492 71 E N 0.604 120.795 120.200 -0.014 0.000 2.250 71 E HA -0.061 nan 4.350 nan 0.000 0.192 71 E C 1.480 178.075 176.600 -0.009 0.000 0.986 71 E CA 1.749 58.142 56.400 -0.013 0.000 0.849 71 E CB 0.832 30.522 29.700 -0.017 0.000 0.797 71 E HN -0.300 8.025 8.360 -0.017 0.025 0.482 72 K N -3.749 116.646 120.400 -0.009 0.000 2.391 72 K HA 0.087 nan 4.320 nan 0.000 0.197 72 K C -0.118 176.482 176.600 -0.001 0.000 1.087 72 K CA 0.440 56.724 56.287 -0.005 0.000 1.012 72 K CB 2.085 34.581 32.500 -0.007 0.000 0.925 72 K HN -0.465 7.779 8.250 -0.010 0.000 0.547 73 L N 1.819 123.042 121.223 0.000 0.000 2.322 73 L HA 0.374 nan 4.340 nan 0.000 0.279 73 L C -2.082 174.791 176.870 0.005 0.000 1.036 73 L CA -2.600 52.243 54.840 0.005 0.000 0.807 73 L CB 0.113 42.176 42.059 0.007 0.000 1.226 73 L HN -0.441 7.788 8.230 -0.002 0.000 0.433 74 P HA 0.065 nan 4.420 nan 0.000 0.271 74 P C 0.593 177.899 177.300 0.009 0.000 1.218 74 P CA -0.853 62.251 63.100 0.008 0.000 0.780 74 P CB 1.218 32.924 31.700 0.010 0.000 0.901 75 V N 3.498 123.416 119.914 0.008 0.000 2.380 75 V HA -0.411 nan 4.120 nan 0.000 0.251 75 V C 2.033 178.134 176.094 0.012 0.000 1.063 75 V CA 3.259 65.564 62.300 0.008 0.000 1.055 75 V CB -0.628 31.199 31.823 0.007 0.000 0.657 75 V HN 0.403 8.596 8.190 0.006 0.000 0.455 76 A N -2.606 120.222 122.820 0.013 0.000 1.933 76 A HA -0.196 nan 4.320 nan 0.000 0.218 76 A C 2.055 179.651 177.584 0.019 0.000 1.175 76 A CA 2.972 55.018 52.037 0.015 0.000 0.628 76 A CB -0.902 18.107 19.000 0.015 0.000 0.814 76 A HN 0.317 8.458 8.150 0.011 0.016 0.444 77 D N -1.417 118.995 120.400 0.019 0.000 2.178 77 D HA -0.182 nan 4.640 nan 0.000 0.202 77 D C 2.222 178.538 176.300 0.026 0.000 0.974 77 D CA 2.988 57.003 54.000 0.024 0.000 0.841 77 D CB -0.445 40.368 40.800 0.023 0.000 0.953 77 D HN -0.242 8.016 8.370 0.017 0.122 0.478 78 L N -2.514 118.721 121.223 0.020 0.000 2.131 78 L HA -0.257 nan 4.340 nan 0.000 0.210 78 L C 1.519 178.404 176.870 0.025 0.000 1.092 78 L CA 2.512 57.364 54.840 0.019 0.000 0.759 78 L CB -0.154 41.912 42.059 0.013 0.000 0.903 78 L HN -0.814 7.305 8.230 0.017 0.121 0.435 79 I N -5.689 114.897 120.570 0.026 0.000 2.867 79 I HA -0.153 nan 4.170 nan 0.000 0.265 79 I C 1.138 177.277 176.117 0.036 0.000 1.162 79 I CA 0.714 62.032 61.300 0.030 0.000 1.471 79 I CB -0.128 37.887 38.000 0.024 0.000 1.123 79 I HN -0.778 7.320 8.210 0.023 0.126 0.440 80 T N -7.976 106.600 114.554 0.036 0.000 3.003 80 T HA 0.206 nan 4.350 nan 0.000 0.261 80 T C -0.372 174.357 174.700 0.048 0.000 1.003 80 T CA -0.277 61.846 62.100 0.040 0.000 0.917 80 T CB 1.723 70.611 68.868 0.032 0.000 1.084 80 T HN -0.564 7.695 8.240 0.033 0.000 0.522 81 K N 1.393 121.824 120.400 0.052 0.000 2.328 81 K HA 0.707 nan 4.320 nan 0.000 0.246 81 K C -1.654 174.993 176.600 0.079 0.000 0.955 81 K CA -1.568 54.757 56.287 0.063 0.000 0.817 81 K CB 3.339 35.872 32.500 0.055 0.000 1.208 81 K HN -0.512 7.766 8.250 0.047 0.000 0.432 82 A N -0.018 122.867 122.820 0.108 0.000 2.286 82 A HA 0.484 nan 4.320 nan 0.000 0.286 82 A C 1.627 179.277 177.584 0.108 0.000 1.097 82 A CA -1.139 50.984 52.037 0.144 0.000 0.821 82 A CB 1.836 20.988 19.000 0.254 0.000 1.076 82 A HN 0.439 8.655 8.150 0.110 0.000 0.490 83 T N -2.054 112.550 114.554 0.083 0.000 3.098 83 T HA -0.158 nan 4.350 nan 0.000 0.266 83 T C 0.836 175.570 174.700 0.057 0.000 1.145 83 T CA 2.790 64.921 62.100 0.051 0.000 1.092 83 T CB -0.465 68.416 68.868 0.022 0.000 0.908 83 T HN 0.645 8.818 8.240 0.080 0.114 0.526 84 T N -5.716 108.891 114.554 0.089 0.000 3.088 84 T HA 0.043 nan 4.350 nan 0.000 0.259 84 T C 1.466 176.221 174.700 0.093 0.000 1.122 84 T CA -0.095 62.059 62.100 0.090 0.000 1.095 84 T CB -0.339 68.615 68.868 0.142 0.000 0.930 84 T HN -0.321 7.924 8.240 0.126 0.071 0.508 85 G N 2.370 111.225 108.800 0.091 0.000 2.232 85 G HA2 -0.372 nan 3.960 nan 0.000 0.226 85 G HA3 -0.372 nan 3.960 nan 0.000 0.226 85 G C -0.522 174.430 174.900 0.087 0.000 0.996 85 G CA -0.153 44.992 45.100 0.077 0.000 0.626 85 G HN 0.137 8.305 8.290 0.095 0.179 0.509 86 E N 0.755 121.027 120.200 0.119 0.000 2.408 86 E HA -0.107 nan 4.350 nan 0.000 0.259 86 E C -1.627 175.029 176.600 0.093 0.000 1.110 86 E CA -0.130 56.339 56.400 0.115 0.000 0.929 86 E CB 0.787 30.583 29.700 0.161 0.000 0.971 86 E HN -0.686 7.687 8.360 0.146 0.075 0.438 87 D N -0.503 119.940 120.400 0.073 0.000 2.308 87 D HA 0.083 nan 4.640 nan 0.000 0.251 87 D C 0.025 176.360 176.300 0.059 0.000 1.127 87 D CA -0.300 53.734 54.000 0.058 0.000 0.876 87 D CB 0.934 41.761 40.800 0.045 0.000 1.176 87 D HN -0.002 8.411 8.370 0.072 0.000 0.446 88 A N 6.490 129.346 122.820 0.058 0.000 1.933 88 A HA -0.294 nan 4.320 nan 0.000 0.218 88 A C 1.553 179.163 177.584 0.044 0.000 1.175 88 A CA 3.589 55.661 52.037 0.059 0.000 0.628 88 A CB -0.316 18.726 19.000 0.070 0.000 0.814 88 A HN 0.837 8.918 8.150 0.057 0.104 0.444 89 A N -2.441 120.401 122.820 0.036 0.000 1.969 89 A HA -0.207 nan 4.320 nan 0.000 0.218 89 A C 1.837 179.434 177.584 0.022 0.000 1.169 89 A CA 2.581 54.633 52.037 0.024 0.000 0.635 89 A CB -0.932 18.079 19.000 0.019 0.000 0.810 89 A HN -0.326 7.938 8.150 0.038 -0.091 0.445 90 A N -1.306 121.532 122.820 0.030 0.000 1.898 90 A HA -0.226 nan 4.320 nan 0.000 0.216 90 A C 2.067 179.679 177.584 0.046 0.000 1.181 90 A CA 3.049 55.104 52.037 0.031 0.000 0.620 90 A CB -0.656 18.368 19.000 0.039 0.000 0.819 90 A HN -0.402 7.841 8.150 0.035 -0.072 0.442 91 V N -0.254 119.689 119.914 0.048 0.000 2.343 91 V HA -0.539 nan 4.120 nan 0.000 0.247 91 V C 1.706 177.874 176.094 0.124 0.000 1.051 91 V CA 4.660 66.997 62.300 0.063 0.000 1.036 91 V CB -1.045 30.685 31.823 -0.156 0.000 0.654 91 V HN -0.239 7.974 8.190 0.039 0.000 0.451 92 E N -0.504 119.720 120.200 0.040 0.000 2.038 92 E HA -0.470 nan 4.350 nan 0.000 0.195 92 E C 1.870 178.459 176.600 -0.017 0.000 1.000 92 E CA 3.573 59.963 56.400 -0.017 0.000 0.803 92 E CB -0.131 29.553 29.700 -0.026 0.000 0.750 92 E HN -0.228 8.150 8.360 0.029 0.000 0.448 93 A N -2.257 120.559 122.820 -0.005 0.000 1.933 93 A HA -0.262 nan 4.320 nan 0.000 0.218 93 A C 2.379 179.941 177.584 -0.036 0.000 1.175 93 A CA 3.245 55.267 52.037 -0.025 0.000 0.628 93 A CB -0.788 18.200 19.000 -0.021 0.000 0.814 93 A HN -0.254 7.899 8.150 0.005 0.000 0.444 94 T N 1.981 116.524 114.554 -0.017 0.000 2.708 94 T HA -0.277 nan 4.350 nan 0.000 0.266 94 T C 1.930 176.503 174.700 -0.213 0.000 1.037 94 T CA 5.234 67.266 62.100 -0.113 0.000 1.146 94 T CB -0.476 68.322 68.868 -0.116 0.000 0.865 94 T HN -0.078 8.177 8.240 0.026 0.000 0.435 95 W N 0.258 121.476 121.300 -0.137 0.000 2.436 95 W HA -0.153 nan 4.660 nan 0.000 0.284 95 W C 1.858 178.236 176.519 -0.235 0.000 1.225 95 W CA 3.491 60.722 57.345 -0.190 0.000 1.271 95 W CB -0.386 28.892 29.460 -0.303 0.000 1.114 95 W HN -0.280 8.052 8.180 0.253 0.000 0.559 96 I N -0.365 120.167 120.570 -0.064 0.000 2.315 96 I HA -0.605 nan 4.170 nan 0.000 0.248 96 I C 1.816 177.878 176.117 -0.091 0.000 1.117 96 I CA 3.865 65.101 61.300 -0.107 0.000 1.404 96 I CB -0.345 37.589 38.000 -0.110 0.000 1.071 96 I HN -0.085 8.094 8.210 -0.052 0.000 0.419 97 A N -0.022 122.740 122.820 -0.096 0.000 1.877 97 A HA -0.365 nan 4.320 nan 0.000 0.216 97 A C 1.726 179.242 177.584 -0.113 0.000 1.186 97 A CA 3.360 55.338 52.037 -0.098 0.000 0.620 97 A CB -0.872 18.064 19.000 -0.106 0.000 0.822 97 A HN -0.235 7.852 8.150 -0.094 0.007 0.443 98 K N -1.455 118.850 120.400 -0.159 0.000 2.009 98 K HA -0.330 nan 4.320 nan 0.000 0.210 98 K C 2.897 179.446 176.600 -0.084 0.000 1.049 98 K CA 3.065 59.253 56.287 -0.164 0.000 0.929 98 K CB -0.072 32.258 32.500 -0.283 0.000 0.714 98 K HN -0.421 7.711 8.250 -0.197 0.000 0.440 99 I N 0.148 120.686 120.570 -0.053 0.000 2.361 99 I HA -0.350 nan 4.170 nan 0.000 0.251 99 I C 1.773 177.865 176.117 -0.041 0.000 1.133 99 I CA 2.939 64.220 61.300 -0.030 0.000 1.413 99 I CB 0.147 38.123 38.000 -0.040 0.000 1.073 99 I HN -0.201 7.976 8.210 -0.055 0.000 0.424 100 K N -1.514 118.853 120.400 -0.056 0.000 2.362 100 K HA -0.212 nan 4.320 nan 0.000 0.200 100 K C 0.622 177.197 176.600 -0.042 0.000 1.046 100 K CA 1.986 58.244 56.287 -0.049 0.000 0.952 100 K CB -0.591 31.876 32.500 -0.054 0.000 0.753 100 K HN -0.174 8.021 8.250 -0.067 0.014 0.466 101 A N -3.173 119.619 122.820 -0.046 0.000 2.238 101 A HA 0.106 nan 4.320 nan 0.000 0.210 101 A C -0.488 177.079 177.584 -0.029 0.000 1.179 101 A CA -0.326 51.686 52.037 -0.041 0.000 0.827 101 A CB 0.800 19.768 19.000 -0.054 0.000 0.856 101 A HN -0.574 7.382 8.150 -0.056 0.160 0.488 102 A N -1.242 121.564 122.820 -0.023 0.000 2.511 102 A HA -0.092 nan 4.320 nan 0.000 0.242 102 A C -0.177 177.405 177.584 -0.003 0.000 1.069 102 A CA 1.002 53.034 52.037 -0.008 0.000 0.763 102 A CB 0.160 19.162 19.000 0.003 0.000 1.001 102 A HN -0.537 7.409 8.150 -0.027 0.187 0.498 103 K N 0.961 121.365 120.400 0.006 0.000 2.354 103 K HA 0.056 nan 4.320 nan 0.000 0.194 103 K C -0.725 175.887 176.600 0.021 0.000 1.038 103 K CA 0.680 56.973 56.287 0.010 0.000 1.052 103 K CB 0.389 32.895 32.500 0.010 0.000 0.861 103 K HN 0.660 9.265 8.250 0.009 -0.350 0.535 104 S N -3.113 112.605 115.700 0.031 0.000 2.661 104 S HA 0.345 nan 4.470 nan 0.000 0.285 104 S C 0.164 174.759 174.600 -0.008 0.000 1.138 104 S CA -2.639 55.584 58.200 0.037 0.000 0.855 104 S CB 3.336 66.610 63.200 0.123 0.000 1.136 104 S HN -0.960 7.442 8.310 0.033 -0.072 0.484 105 K N 1.565 121.902 120.400 -0.107 0.000 2.209 105 K HA -0.214 nan 4.320 nan 0.000 0.204 105 K C 1.614 178.078 176.600 -0.228 0.000 1.048 105 K CA 2.906 59.071 56.287 -0.203 0.000 0.940 105 K CB -0.632 31.672 32.500 -0.328 0.000 0.729 105 K HN 0.540 8.712 8.250 -0.130 0.000 0.451 106 Y N -1.226 119.091 120.300 0.028 0.000 2.263 106 Y HA -0.336 nan 4.550 nan 0.000 0.292 106 Y C 2.454 178.354 175.900 -0.001 0.000 1.130 106 Y CA 2.820 60.934 58.100 0.024 0.000 1.179 106 Y CB -0.646 37.823 38.460 0.015 0.000 0.998 106 Y HN -0.165 8.016 8.280 -0.128 0.023 0.532 107 E N -0.624 119.651 120.200 0.125 0.000 2.072 107 E HA -0.355 nan 4.350 nan 0.000 0.190 107 E C 2.177 178.809 176.600 0.054 0.000 0.982 107 E CA 2.505 58.943 56.400 0.063 0.000 0.803 107 E CB -0.194 29.532 29.700 0.044 0.000 0.755 107 E HN -0.457 7.896 8.360 0.129 0.084 0.453 108 A N -0.773 122.074 122.820 0.045 0.000 1.902 108 A HA -0.299 nan 4.320 nan 0.000 0.217 108 A C 1.775 179.423 177.584 0.107 0.000 1.181 108 A CA 3.294 55.365 52.037 0.056 0.000 0.623 108 A CB -0.805 18.212 19.000 0.028 0.000 0.818 108 A HN 0.156 8.324 8.150 0.031 0.000 0.443 109 E N -1.955 118.302 120.200 0.095 0.000 2.106 109 E HA -0.320 nan 4.350 nan 0.000 0.192 109 E C 1.916 178.611 176.600 0.159 0.000 0.984 109 E CA 2.867 59.355 56.400 0.147 0.000 0.806 109 E CB -0.306 29.479 29.700 0.140 0.000 0.750 109 E HN 0.135 8.529 8.360 0.055 0.000 0.458 110 A N -0.599 122.258 122.820 0.061 0.000 1.968 110 A HA -0.169 nan 4.320 nan 0.000 0.217 110 A C 2.230 179.899 177.584 0.142 0.000 1.169 110 A CA 2.739 54.762 52.037 -0.022 0.000 0.638 110 A CB -0.727 18.174 19.000 -0.166 0.000 0.812 110 A HN -0.645 7.531 8.150 0.044 0.000 0.446 111 I N -0.863 119.826 120.570 0.199 0.000 2.202 111 I HA -0.566 nan 4.170 nan 0.000 0.242 111 I C 1.446 177.838 176.117 0.460 0.000 1.091 111 I CA 4.566 66.074 61.300 0.346 0.000 1.368 111 I CB -0.196 37.946 38.000 0.237 0.000 1.058 111 I HN -0.601 7.679 8.210 0.146 0.018 0.410 112 H N 0.700 119.909 119.070 0.230 0.000 2.353 112 H HA -0.247 nan 4.556 nan 0.000 0.300 112 H C 2.462 177.934 175.328 0.240 0.000 1.090 112 H CA 3.147 59.324 56.048 0.214 0.000 1.327 112 H CB -0.043 29.800 29.762 0.135 0.000 1.383 112 H HN -0.474 8.014 8.280 0.346 0.000 0.508 113 I N -1.022 119.739 120.570 0.318 0.000 2.226 113 I HA -0.546 nan 4.170 nan 0.000 0.245 113 I C 1.688 177.924 176.117 0.199 0.000 1.100 113 I CA 4.232 65.660 61.300 0.215 0.000 1.374 113 I CB -0.078 38.071 38.000 0.249 0.000 1.057 113 I HN 0.064 8.456 8.210 0.303 0.000 0.413 114 E N 0.459 120.793 120.200 0.223 0.000 2.106 114 E HA -0.358 nan 4.350 nan 0.000 0.192 114 E C 2.243 178.859 176.600 0.027 0.000 0.984 114 E CA 3.028 59.530 56.400 0.170 0.000 0.806 114 E CB -0.030 29.839 29.700 0.281 0.000 0.750 114 E HN -0.234 8.282 8.360 0.260 0.000 0.458 115 F N 0.767 120.610 119.950 -0.177 0.000 2.091 115 F HA -0.426 nan 4.527 nan 0.000 0.299 115 F C 1.518 177.265 175.800 -0.089 0.000 1.103 115 F CA 3.468 61.120 58.000 -0.579 0.000 1.228 115 F CB -0.019 38.722 39.000 -0.431 0.000 0.984 115 F HN 0.006 8.493 8.300 0.312 0.000 0.477 116 R N -1.934 118.549 120.500 -0.027 0.000 2.073 116 R HA -0.454 nan 4.340 nan 0.000 0.234 116 R C 2.590 178.831 176.300 -0.098 0.000 1.134 116 R CA 3.824 59.937 56.100 0.023 0.000 0.952 116 R CB -0.368 30.062 30.300 0.218 0.000 0.850 116 R HN -0.463 7.956 8.270 0.249 0.000 0.433 117 Q N -1.159 118.600 119.800 -0.069 0.000 2.135 117 Q HA -0.289 nan 4.340 nan 0.000 0.204 117 Q C 2.801 178.689 176.000 -0.187 0.000 0.981 117 Q CA 3.039 58.788 55.803 -0.091 0.000 0.856 117 Q CB -0.018 28.690 28.738 -0.049 0.000 0.902 117 Q HN -0.250 8.015 8.270 -0.009 0.000 0.425 118 L N -2.684 118.360 121.223 -0.298 0.000 2.202 118 L HA -0.143 nan 4.340 nan 0.000 0.205 118 L C 1.600 177.989 176.870 -0.802 0.000 1.083 118 L CA 2.275 56.806 54.840 -0.516 0.000 0.790 118 L CB 0.676 42.385 42.059 -0.583 0.000 0.942 118 L HN -0.298 7.753 8.230 -0.276 0.014 0.452 119 Y N -6.166 113.855 120.300 -0.465 0.000 2.467 119 Y HA 0.080 nan 4.550 nan 0.000 0.250 119 Y C -0.608 175.015 175.900 -0.462 0.000 1.155 119 Y CA -0.501 57.324 58.100 -0.458 0.000 1.249 119 Y CB 0.648 38.706 38.460 -0.670 0.000 1.146 119 Y HN -0.138 7.815 8.280 -0.545 0.000 0.524 120 K N 1.692 121.832 120.400 -0.434 0.000 2.527 120 K HA -0.110 nan 4.320 nan 0.000 0.278 120 K C -1.904 174.347 176.600 -0.582 0.000 0.981 120 K CA -0.347 55.460 56.287 -0.800 0.000 1.009 120 K CB 0.098 32.313 32.500 -0.474 0.000 0.895 120 K HN -0.690 7.347 8.250 -0.355 0.000 0.493 121 P HA -0.037 nan 4.420 nan 0.000 0.266 121 P C -1.594 175.560 177.300 -0.242 0.000 1.193 121 P CA -0.512 62.385 63.100 -0.338 0.000 0.770 121 P CB -0.548 30.972 31.700 -0.301 0.000 0.836 122 P HA 0.142 nan 4.420 nan 0.000 0.255 122 P C 0.470 177.725 177.300 -0.074 0.000 1.357 122 P CA 0.405 63.443 63.100 -0.103 0.000 0.839 122 P CB -0.599 31.056 31.700 -0.075 0.000 1.356 123 V N 0.466 120.321 119.914 -0.098 0.000 2.307 123 V HA -0.237 nan 4.120 nan 0.000 0.245 123 V C -0.077 176.045 176.094 0.047 0.000 1.045 123 V CA 4.423 66.698 62.300 -0.041 0.000 1.024 123 V CB 0.033 31.791 31.823 -0.109 0.000 0.651 123 V HN 0.050 7.989 8.190 -0.155 0.158 0.449 124 L N -2.434 118.820 121.223 0.052 0.000 2.331 124 L HA 0.432 nan 4.340 nan 0.000 0.275 124 L C -2.409 174.512 176.870 0.085 0.000 1.022 124 L CA -3.412 51.508 54.840 0.133 0.000 0.812 124 L CB 1.380 43.583 42.059 0.241 0.000 1.257 124 L HN -0.790 7.415 8.230 -0.042 0.000 0.435 125 P HA -0.001 nan 4.420 nan 0.000 0.266 125 P C 0.164 177.539 177.300 0.125 0.000 1.195 125 P CA -0.118 63.031 63.100 0.080 0.000 0.768 125 P CB 0.477 32.223 31.700 0.077 0.000 0.838 126 V N 2.721 122.692 119.914 0.095 0.000 2.282 126 V HA -0.515 nan 4.120 nan 0.000 0.249 126 V C 1.627 177.830 176.094 0.182 0.000 1.057 126 V CA 4.268 66.653 62.300 0.142 0.000 1.032 126 V CB -0.227 31.644 31.823 0.079 0.000 0.645 126 V HN 0.594 8.818 8.190 0.056 0.000 0.447 127 N N -2.128 116.644 118.700 0.119 0.000 2.120 127 N HA -0.312 nan 4.740 nan 0.000 0.188 127 N C 2.149 177.723 175.510 0.106 0.000 1.024 127 N CA 3.059 56.168 53.050 0.098 0.000 0.852 127 N CB -0.811 37.714 38.487 0.063 0.000 1.003 127 N HN -0.097 8.340 8.380 0.095 0.000 0.424 128 V N 0.473 120.462 119.914 0.124 0.000 2.379 128 V HA -0.289 nan 4.120 nan 0.000 0.245 128 V C 1.778 177.973 176.094 0.167 0.000 1.044 128 V CA 3.497 65.866 62.300 0.115 0.000 1.036 128 V CB -0.575 31.318 31.823 0.115 0.000 0.664 128 V HN -0.738 7.528 8.190 0.126 0.000 0.453 129 F N 1.140 121.158 119.950 0.113 0.000 2.095 129 F HA -0.457 nan 4.527 nan 0.000 0.298 129 F C 1.235 177.143 175.800 0.179 0.000 1.104 129 F CA 4.173 62.286 58.000 0.190 0.000 1.232 129 F CB 0.371 39.443 39.000 0.120 0.000 0.987 129 F HN -0.044 8.468 8.300 0.354 0.000 0.475 130 L N -2.661 118.645 121.223 0.138 0.000 2.046 130 L HA -0.513 nan 4.340 nan 0.000 0.208 130 L C 2.166 178.990 176.870 -0.077 0.000 1.077 130 L CA 3.312 58.157 54.840 0.009 0.000 0.747 130 L CB -0.500 41.636 42.059 0.129 0.000 0.896 130 L HN 0.482 8.895 8.230 0.305 0.000 0.432 131 R N -2.098 118.377 120.500 -0.041 0.000 2.148 131 R HA -0.222 nan 4.340 nan 0.000 0.223 131 R C 2.305 178.523 176.300 -0.137 0.000 1.088 131 R CA 3.079 59.139 56.100 -0.066 0.000 0.985 131 R CB -0.761 29.519 30.300 -0.033 0.000 0.880 131 R HN -0.526 7.749 8.270 0.009 0.000 0.451 132 T N 3.066 117.506 114.554 -0.190 0.000 2.770 132 T HA -0.217 nan 4.350 nan 0.000 0.263 132 T C 1.412 175.839 174.700 -0.454 0.000 1.039 132 T CA 5.155 67.051 62.100 -0.339 0.000 1.142 132 T CB -0.693 67.930 68.868 -0.408 0.000 0.868 132 T HN -0.210 7.946 8.240 -0.139 0.000 0.435 133 D N 1.601 121.743 120.400 -0.430 0.000 2.149 133 D HA -0.346 nan 4.640 nan 0.000 0.198 133 D C 1.571 177.762 176.300 -0.181 0.000 0.990 133 D CA 3.496 57.312 54.000 -0.308 0.000 0.839 133 D CB 0.071 40.620 40.800 -0.419 0.000 0.948 133 D HN 0.217 8.312 8.370 -0.459 0.000 0.460 134 A N -1.644 121.086 122.820 -0.150 0.000 1.898 134 A HA -0.192 nan 4.320 nan 0.000 0.216 134 A C 1.824 179.339 177.584 -0.114 0.000 1.181 134 A CA 3.015 55.003 52.037 -0.082 0.000 0.620 134 A CB -0.768 18.197 19.000 -0.058 0.000 0.819 134 A HN -0.195 7.848 8.150 -0.171 0.005 0.442 135 A N -0.743 121.977 122.820 -0.168 0.000 1.898 135 A HA -0.212 nan 4.320 nan 0.000 0.216 135 A C 2.169 179.631 177.584 -0.203 0.000 1.181 135 A CA 2.816 54.757 52.037 -0.161 0.000 0.620 135 A CB -0.644 18.253 19.000 -0.171 0.000 0.819 135 A HN -0.548 7.398 8.150 -0.193 0.088 0.442 136 L N -2.193 118.825 121.223 -0.342 0.000 2.046 136 L HA -0.307 nan 4.340 nan 0.000 0.208 136 L C 2.386 179.052 176.870 -0.341 0.000 1.077 136 L CA 2.361 56.915 54.840 -0.476 0.000 0.747 136 L CB -0.799 40.714 42.059 -0.912 0.000 0.896 136 L HN 0.306 8.300 8.230 -0.392 0.000 0.432 137 G N -1.946 106.739 108.800 -0.192 0.000 2.418 137 G HA2 -0.393 nan 3.960 nan 0.000 0.217 137 G HA3 -0.393 nan 3.960 nan 0.000 0.217 137 G C 1.100 176.023 174.900 0.038 0.000 1.158 137 G CA 2.599 47.765 45.100 0.111 0.000 0.771 137 G HN 0.143 8.301 8.290 -0.221 0.000 0.545 138 T N 5.006 119.549 114.554 -0.019 0.000 2.720 138 T HA -0.330 nan 4.350 nan 0.000 0.268 138 T C 2.338 177.027 174.700 -0.019 0.000 1.037 138 T CA 4.875 66.964 62.100 -0.019 0.000 1.144 138 T CB -0.411 68.435 68.868 -0.036 0.000 0.864 138 T HN -0.341 7.870 8.240 -0.049 0.000 0.444 139 V N 2.310 122.201 119.914 -0.037 0.000 2.307 139 V HA -0.263 nan 4.120 nan 0.000 0.245 139 V C 1.489 177.581 176.094 -0.004 0.000 1.045 139 V CA 4.249 66.531 62.300 -0.030 0.000 1.024 139 V CB -0.868 30.924 31.823 -0.053 0.000 0.651 139 V HN -0.629 7.522 8.190 -0.065 0.000 0.449 140 L N -0.365 120.872 121.223 0.023 0.000 2.042 140 L HA -0.370 nan 4.340 nan 0.000 0.210 140 L C 1.629 178.524 176.870 0.042 0.000 1.076 140 L CA 3.328 58.204 54.840 0.060 0.000 0.749 140 L CB -0.275 41.880 42.059 0.160 0.000 0.893 140 L HN 0.040 8.278 8.230 0.013 0.000 0.432 141 M N -2.219 117.403 119.600 0.038 0.000 2.132 141 M HA -0.487 nan 4.480 nan 0.000 0.263 141 M C 2.263 178.567 176.300 0.008 0.000 1.065 141 M CA 4.482 59.795 55.300 0.022 0.000 1.122 141 M CB -0.356 32.251 32.600 0.012 0.000 1.365 141 M HN 0.123 8.429 8.290 0.041 0.008 0.411 142 E N 0.437 120.638 120.200 0.001 0.000 2.077 142 E HA -0.347 nan 4.350 nan 0.000 0.193 142 E C 2.720 179.320 176.600 -0.001 0.000 0.989 142 E CA 3.032 59.430 56.400 -0.004 0.000 0.800 142 E CB -0.135 29.559 29.700 -0.009 0.000 0.746 142 E HN -0.507 7.854 8.360 0.001 0.000 0.452 143 I N -0.915 119.653 120.570 -0.003 0.000 2.142 143 I HA -0.474 nan 4.170 nan 0.000 0.240 143 I C 2.496 178.607 176.117 -0.011 0.000 1.078 143 I CA 3.762 65.055 61.300 -0.011 0.000 1.343 143 I CB -0.182 37.806 38.000 -0.020 0.000 1.046 143 I HN -0.216 7.993 8.210 -0.002 0.000 0.405 144 R N -1.168 119.330 120.500 -0.003 0.000 2.096 144 R HA -0.345 nan 4.340 nan 0.000 0.235 144 R C 1.906 178.276 176.300 0.118 0.000 1.127 144 R CA 3.421 59.535 56.100 0.024 0.000 0.968 144 R CB -0.179 30.150 30.300 0.048 0.000 0.861 144 R HN 0.039 8.309 8.270 0.001 0.000 0.440 145 N N -3.594 115.151 118.700 0.076 0.000 2.461 145 N HA 0.034 nan 4.740 nan 0.000 0.188 145 N C -0.374 175.166 175.510 0.051 0.000 1.134 145 N CA 0.701 53.783 53.050 0.052 0.000 0.878 145 N CB 0.545 38.993 38.487 -0.064 0.000 0.972 145 N HN -0.141 8.156 8.380 0.035 0.104 0.456 146 T N 3.649 118.230 114.554 0.045 0.000 2.794 146 T HA -0.021 nan 4.350 nan 0.000 0.296 146 T C -0.445 174.284 174.700 0.047 0.000 0.949 146 T CA 1.528 63.649 62.100 0.035 0.000 1.101 146 T CB 0.022 68.900 68.868 0.018 0.000 0.905 146 T HN -0.827 7.376 8.240 0.037 0.059 0.516 147 D N 5.915 126.351 120.400 0.060 0.000 2.686 147 D HA -0.381 nan 4.640 nan 0.000 0.235 147 D C 0.611 176.944 176.300 0.055 0.000 1.160 147 D CA 0.959 55.000 54.000 0.068 0.000 0.645 147 D CB -0.204 40.623 40.800 0.045 0.000 1.039 147 D HN 0.512 8.917 8.370 0.058 0.000 0.423 148 Y N 0.453 120.669 120.300 -0.140 0.000 2.207 148 Y HA -0.384 nan 4.550 nan 0.000 0.287 148 Y C -0.063 175.589 175.900 -0.414 0.000 1.156 148 Y CA 2.967 60.867 58.100 -0.334 0.000 1.182 148 Y CB 0.285 38.425 38.460 -0.535 0.000 0.979 148 Y HN -0.108 8.256 8.280 0.140 0.000 0.521 149 Y N -3.982 116.404 120.300 0.143 0.000 2.493 149 Y HA 0.046 nan 4.550 nan 0.000 0.275 149 Y C 0.720 176.633 175.900 0.022 0.000 1.183 149 Y CA -0.722 57.414 58.100 0.060 0.000 1.258 149 Y CB -0.652 37.870 38.460 0.103 0.000 1.108 149 Y HN -0.356 7.964 8.280 0.109 0.025 0.521 150 G N 0.429 109.284 108.800 0.092 0.000 2.408 150 G HA2 -0.225 nan 3.960 nan 0.000 0.217 150 G HA3 -0.225 nan 3.960 nan 0.000 0.217 150 G C -0.019 174.906 174.900 0.043 0.000 1.150 150 G CA 1.036 46.177 45.100 0.068 0.000 0.776 150 G HN -0.333 7.802 8.290 0.046 0.183 0.542 151 T N 3.146 117.707 114.554 0.012 0.000 2.771 151 T HA 0.284 nan 4.350 nan 0.000 0.291 151 T C -1.841 172.867 174.700 0.014 0.000 0.954 151 T CA -2.041 60.065 62.100 0.010 0.000 1.045 151 T CB 0.189 69.057 68.868 -0.000 0.000 0.917 151 T HN -0.033 8.194 8.240 -0.021 0.000 0.484 152 P HA 0.141 nan 4.420 nan 0.000 0.272 152 P C 0.769 178.077 177.300 0.014 0.000 1.230 152 P CA -0.966 62.148 63.100 0.024 0.000 0.788 152 P CB 1.085 32.797 31.700 0.020 0.000 0.949 153 L N 2.341 123.574 121.223 0.016 0.000 2.051 153 L HA -0.504 nan 4.340 nan 0.000 0.214 153 L C 2.153 179.026 176.870 0.006 0.000 1.076 153 L CA 3.833 58.679 54.840 0.010 0.000 0.758 153 L CB -0.625 41.443 42.059 0.014 0.000 0.890 153 L HN 0.360 8.604 8.230 0.024 0.000 0.433 154 E N -2.144 118.059 120.200 0.004 0.000 2.085 154 E HA -0.267 nan 4.350 nan 0.000 0.194 154 E C 2.449 179.049 176.600 0.000 0.000 0.994 154 E CA 3.547 59.947 56.400 -0.000 0.000 0.801 154 E CB -1.175 28.524 29.700 -0.002 0.000 0.743 154 E HN 0.566 8.911 8.360 0.007 0.018 0.453 155 G N -0.776 108.027 108.800 0.004 0.000 2.394 155 G HA2 -0.202 nan 3.960 nan 0.000 0.214 155 G HA3 -0.202 nan 3.960 nan 0.000 0.214 155 G C 0.978 175.884 174.900 0.011 0.000 1.176 155 G CA 1.635 46.738 45.100 0.006 0.000 0.786 155 G HN -0.479 7.718 8.290 0.007 0.097 0.533 156 L N 1.730 122.963 121.223 0.017 0.000 2.079 156 L HA -0.494 nan 4.340 nan 0.000 0.210 156 L C 2.346 179.233 176.870 0.028 0.000 1.081 156 L CA 2.956 57.816 54.840 0.034 0.000 0.752 156 L CB -0.349 41.716 42.059 0.010 0.000 0.896 156 L HN -0.089 8.147 8.230 0.011 0.000 0.433 157 R N -1.676 118.831 120.500 0.011 0.000 2.081 157 R HA -0.396 nan 4.340 nan 0.000 0.235 157 R C 2.513 178.808 176.300 -0.007 0.000 1.131 157 R CA 3.812 59.915 56.100 0.005 0.000 0.960 157 R CB -0.386 29.914 30.300 -0.001 0.000 0.856 157 R HN 0.363 8.631 8.270 0.007 0.006 0.436 158 K N -0.507 119.883 120.400 -0.015 0.000 2.025 158 K HA -0.259 nan 4.320 nan 0.000 0.207 158 K C 2.322 178.884 176.600 -0.064 0.000 1.049 158 K CA 2.784 59.052 56.287 -0.032 0.000 0.933 158 K CB -0.247 32.237 32.500 -0.028 0.000 0.714 158 K HN -0.662 7.502 8.250 -0.009 0.081 0.438 159 E N -1.239 118.916 120.200 -0.075 0.000 2.085 159 E HA -0.269 nan 4.350 nan 0.000 0.194 159 E C 1.892 178.331 176.600 -0.267 0.000 0.994 159 E CA 2.413 58.693 56.400 -0.200 0.000 0.801 159 E CB 0.147 29.762 29.700 -0.143 0.000 0.743 159 E HN -0.194 8.145 8.360 -0.036 0.000 0.453 160 R N -1.480 118.971 120.500 -0.081 0.000 2.115 160 R HA -0.111 nan 4.340 nan 0.000 0.230 160 R C 0.974 177.265 176.300 -0.015 0.000 1.111 160 R CA 0.205 56.305 56.100 -0.001 0.000 0.976 160 R CB 0.385 30.735 30.300 0.083 0.000 0.870 160 R HN -0.082 8.177 8.270 -0.017 0.000 0.445 161 G N -1.675 107.107 108.800 -0.031 0.000 2.142 161 G HA2 -0.379 nan 3.960 nan 0.000 0.225 161 G HA3 -0.379 nan 3.960 nan 0.000 0.225 161 G C -0.685 174.215 174.900 -0.001 0.000 1.015 161 G CA -0.222 44.867 45.100 -0.019 0.000 0.716 161 G HN -0.330 7.827 8.290 -0.037 0.111 0.508 162 V N -5.162 114.751 119.914 -0.001 0.000 2.953 162 V HA 0.226 nan 4.120 nan 0.000 0.304 162 V C -0.320 175.770 176.094 -0.007 0.000 1.073 162 V CA -1.409 60.890 62.300 -0.003 0.000 1.064 162 V CB 0.714 32.535 31.823 -0.003 0.000 1.047 162 V HN -0.690 7.499 8.190 -0.002 0.000 0.478 163 K N 1.649 122.044 120.400 -0.008 0.000 2.281 163 K HA 0.149 nan 4.320 nan 0.000 0.272 163 K C -0.562 176.034 176.600 -0.005 0.000 1.048 163 K CA -0.748 55.535 56.287 -0.007 0.000 0.898 163 K CB 0.541 33.036 32.500 -0.008 0.000 1.128 163 K HN 0.081 8.324 8.250 -0.012 0.000 0.460 164 V N 6.329 126.240 119.914 -0.004 0.000 2.421 164 V HA -0.045 nan 4.120 nan 0.000 0.271 164 V C 0.346 176.445 176.094 0.008 0.000 1.031 164 V CA 0.756 63.054 62.300 -0.002 0.000 1.032 164 V CB -0.411 31.406 31.823 -0.011 0.000 1.009 164 V HN 0.630 8.816 8.190 -0.007 0.000 0.477 165 L N 6.217 127.456 121.223 0.027 0.000 2.416 165 L HA 0.004 nan 4.340 nan 0.000 0.216 165 L C -0.384 176.555 176.870 0.114 0.000 1.098 165 L CA 0.567 55.437 54.840 0.050 0.000 0.840 165 L CB 0.718 42.802 42.059 0.042 0.000 0.981 165 L HN 0.629 8.875 8.230 0.027 0.000 0.462 166 H N -1.216 117.847 119.070 -0.011 0.000 3.151 166 H HA 0.177 nan 4.556 nan 0.000 0.333 166 H C -1.994 173.330 175.328 -0.006 0.000 1.093 166 H CA -0.306 55.737 56.048 -0.008 0.000 1.342 166 H CB 2.053 31.809 29.762 -0.009 0.000 1.983 166 H HN -0.809 7.520 8.280 0.082 0.000 0.503 167 L N 5.320 126.143 121.223 -0.667 0.000 2.381 167 L HA 0.320 nan 4.340 nan 0.000 0.274 167 L C 0.147 176.655 176.870 -0.603 0.000 0.988 167 L CA -0.406 54.186 54.840 -0.412 0.000 0.824 167 L CB 2.778 44.717 42.059 -0.201 0.000 1.263 167 L HN 0.365 8.136 8.230 -0.764 0.000 0.410 168 Q N 0.000 119.623 119.800 -0.294 0.000 2.315 168 Q HA 0.000 nan 4.340 nan 0.000 0.214 168 Q CA 0.000 55.747 55.803 -0.093 0.000 1.022 168 Q CB 0.000 28.804 28.738 0.110 0.000 1.108 168 Q HN 0.000 8.192 8.270 -0.130 0.000 0.481